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BioLiP

PDB CCD ID: A1AAK
Number of entries in BioLiP: 3
Chemical formula: C42 H54 N4 O6
InChI: InChI=1S/C42H54N4O6/c47-40(48)37(34-10-13-43-22-34)19-28-4-1-7-31(16-28)25-46(26-32-8-2-5-29(17-32)20-38(41(49)50)35-11-14-44-23-35)27-33-9-3-6-30(18-33)21-39(42(51)52)36-12-15-45-24-36/h1-9,16-18,34-39,43-45H,10-15,19-27H2,(H,47,48)(H,49,50)(H,51,52)/t34-,35-,36-,37-,38-,39-/m0/s1
InChIKey: BRLGERLDHZRETI-BGBFCPIGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)CN(Cc2cccc(c2)C[C@@H]([C@H]3CCNC3)C(=O)O)Cc4cccc(c4)C[C@@H]([C@H]5CCNC5)C(=O)O)C[C@@H]([C@H]6CCNC6)C(=O)O
CACTVS 3.385OC(=O)[C@@H](Cc1cccc(CN(Cc2cccc(C[C@@H]([C@H]3CCNC3)C(O)=O)c2)Cc4cccc(C[C@@H]([C@H]5CCNC5)C(O)=O)c4)c1)[C@H]6CCNC6
CACTVS 3.385OC(=O)[CH](Cc1cccc(CN(Cc2cccc(C[CH]([CH]3CCNC3)C(O)=O)c2)Cc4cccc(C[CH]([CH]5CCNC5)C(O)=O)c4)c1)[CH]6CCNC6
ACDLabs 12.01O=C(O)C(Cc1cccc(c1)CN(Cc1cccc(CC(C(=O)O)C2CCNC2)c1)Cc1cc(CC(C2CCNC2)C(=O)O)ccc1)C1CCNC1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)CN(Cc2cccc(c2)CC(C3CCNC3)C(=O)O)Cc4cccc(c4)CC(C5CCNC5)C(=O)O)CC(C6CCNC6)C(=O)O
Name:muvalaplin ;
(2S,2'S,2''S)-3,3',3''-[azaniumyltris(methylene-3,1-phenylene)]tris{2-[(3R)-pyrrolidin-1-ium-3-yl]propanoate}
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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